Abstract
We report a molecular simulation of Pyridino-1-4-η-cyclohexa-1,3-diene and 2-methoxycyclohexa-1,3-diene irontricarbonyl complexes. In this work we employed the Density Functional Theory (DFT) in our calculations to predict the dipole moment, spectra, HOMO-LUMO energies, and chemical reactivity parameters including chemical potential, global chemical hardness, electrophilicity index and polarizability revealing that the complexes are highly reactive. The calculated values were compared with the available experimental values for these compounds as a means of validation. A very good agreement has been obtained between B3LYP theoretical results and the experimental results. We also calculated the excitation wavelength with time-dependent density functional theory and observed a mixture of singlet-singlet and singlet to triplet excitation energies.
Highlights
The synthesis of novel compounds is of prime importance
We used Quantum chemical calculations based on Density Functional Theory (DFT) for structural and electronic characterization of these organometallic complexes, this is due to the fact that, the method has been the most accepted framework to develop and generalize a chemical reactivity theory [10-12]
The LUMO possesses a π antibonding character within the subunit and a π-bonding character between the subunits, In practice, the HOMO and LUMO energies are obtained from an empirical formula based on the onset of oxidation-reduction of peaks measured by cyclic voltametry
Summary
The synthesis of novel compounds is of prime importance. Qualitative Structure Activity Relationship (QSAR) is an important predictive tool for a preliminary evaluation of the activity of chemical compounds, this can be achieved by using computer-aided models. We used Quantum chemical calculations based on Density Functional Theory (DFT) for structural and electronic characterization of these organometallic complexes, this is due to the fact that, the method has been the most accepted framework to develop and generalize a chemical reactivity theory [10-12]. All the calculations were made using the DFT hybrid functional B3LYP with the basis set 6-31G (D). A suitable description of DFT with B3LYP and basis set 6-31G (D) is available in any computational chemistry text book [13-17]. Quantum molecular orbital calculations performed in the framework of DFT approach by using the hybrid B3LYP exchange-functional in combination with the Poples group split valence basis set have been shown to provide excellent compromise between accuracy and computational efficiency
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